NMPC 156-2,2-Dimethyl-propyl 2,2-dimethyl-propanesulfinyl sulfone (551399)
  -OEChem-10102317003D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.7948    0.3333    0.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.3786   -0.6802 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9045    1.7115   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.0017    1.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.7437   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.1028   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.1207   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.5847   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.6428    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -0.9729   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -0.2212    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.3674   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.0377    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.3132    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.1021   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.5260   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.6313   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.6536   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.7048    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -2.0249   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -0.6547   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -0.9144   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    0.5279    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -1.2161    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -0.0625    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.5525   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    1.6306   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    2.0679    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0626    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.0712    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6901    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -1.5809    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.4109    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -2.0672   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.1811   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.0914   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.6150   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551399

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
27
8
23
2
15
30
16
31
10
26
11
17
20
28
25
14
18
6
7
5
24
9
21
12
13
3
29
4
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.27
2 0.23
3 -0.65
4 -0.65
5 -0.5
8 0.11
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
4 6 10 11 12 hydrophobe
4 7 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000869E700000001

> <PUBCHEM_MMFF94_ENERGY>
32.2335

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18412269436777388733
11132069 177 18272930544207818740
11401426 45 18408316700902022781
11615757 297 17917713499975538249
13675066 3 18113617884779776828
14123238 8 18131348643596283532
15375358 24 18113057142481860802
15775835 57 18343581858911208598
17834072 14 18040999522610721432
17834072 33 16415190221924000413
17834072 8 11819263451833114315
18186145 218 18060142046031082480
190213 19 16774078466366237957
200 152 18410570673736940681
20279233 1 18259988193227579754
20281475 54 17846781771585175103
20645477 70 18337668620931934150
22485316 2 18412821386923913053
22854114 59 18341894095482563272
23402539 116 17967806141746265733
23557571 272 18271533022369873237
23559900 14 17167865236456669458
26918003 58 17530961393101786120
296302 2 18413109459118122369
3286 77 18339635655923679968
5104073 3 18409446947104669185
5374978 207 18408598150304102136
57812782 119 17385722499810433022
633830 44 17489317373167606940
69090 78 14779547919476499648
90127 26 18412271627021045968

> <PUBCHEM_SHAPE_MULTIPOLES>
298.78
10.19
1.37
1.21
0.94
0.01
0.13
0.04
-0.48
0.03
-0.06
-0.02
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.35

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
